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63_4_1928932 Dupes Run TOTOPOL

Structure Data

Name

63_4_1928932

Type Code

OSI

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.423

UC volume (Å³)

3295.126

avg. TD₁₀

893

Lattice Parameters

25.008

5.000

26.353

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 37 60 81 112 154 192 230 284 336 394 464 524
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.12_{6}
CS T2	1 4 10 21 37 57 82 111 145 189 236 280 332 392 454 525
VS T2	4.6.4.6.6.6_{2}
CS T3	1 4 11 22 34 52 84 120 149 180 220 276 351 422 474 516
VS T3	4.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.99	5.93	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_1928932_bgbmin.cif
# energy = 0.009407
#FD = 19.42 T-atoms/1000 Angstroms^3

_cell_length_a           25.0080
_cell_length_b           4.9999
_cell_length_c           26.3531
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05944 0.26180 0.03511
O O_11_1 0.44441 0.50000 0.00000
O O_11_2 0.41769 0.00000 0.00000
O O_11_3 0.00000 0.33668 0.05614
O O_12_1 0.10081 0.20734 0.08161
Si Si2 0.10953 0.28185 0.14091
O O_23_1 0.17035 0.38333 0.15093
O O_24_1 0.43196 0.01764 0.15609
O O_24_2 0.09992 0.01732 0.17501
Si Si3 0.21555 0.30267 0.19292
O O_33_1 0.19224 0.34399 0.25000
O O_33_2 0.26764 0.49190 0.18522
Si Si4 0.43884 0.27603 0.19263
O O_44_1 0.42382 0.19018 0.25000
O O_44_2 0.50000 0.37903 0.19068

_iza_sc_Energy_eV_TO2 = 0.009407

_iza_sc_FrameworkDensity = 19.422734

_iza_sc_avgTD10 = 892.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 82 111 145 189 236 280 332 392 454 525 
1 4 12 22 37 60 81 112 154 192 230 284 336 394 464 524 
1 4 10 21 37 57 82 111 145 189 236 280 332 392 454 525 
1 4 11 22 34 52 84 120 149 180 220 276 351 422 474 516

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.12_{6}
4.6.4.6.6.6_{2}
4.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 40 25.008033426 4.999858957 26.353136732 0.059439632 0.261797468 0.035113778 0.109530712 0.281853272 0.140913697 0.215554788 0.302673192 0.192917671 0.438835599 0.276027844 0.192629371 0.444414173 0.417687045 0.336676022 0.056144807 0.100812157 0.207342478 0.081610979 0.170350295 0.383327006 0.150929210 0.431962391 0.017643546 0.156094564 0.099918813 0.017318555 0.175006044 0.192238409 0.343991005 0.267643632 0.491899794 0.185218763 0.423818674 0.190181920 0.379028866 0.190676908 0.009407303
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 10 0
# 0 23 0
# 0 0 1
# 1 0 2
# 1 25 3
# 1 26 3
# 2 18 2
# 2 25 2
# 3 18 3
# 3 24 3